3-(6-aminopurin-9-yl)propane-1-sulfonic acid

C8H11N5O3S — CID 14056435

IUPAC3-(6-aminopurin-9-yl)propane-1-sulfonic acid
SMILESNc1ncnc2c1ncn2CCCS(=O)(=O)O
InChIInChI=1S/C8H11N5O3S/c9-7-6-8(11-4-10-7)13(5-12-6)2-1-3-17(14,15)16/h4-5H,1-3H2,(H2,9,10,11)(H,14,15,16)
InChIKeyVLHMGMJBEZFPKZ-UHFFFAOYSA-N
MW257.27 g/mol
LogP-0.31
Rot. Bonds4

About 3-(6-aminopurin-9-yl)propane-1-sulfonic acid

3-(6-aminopurin-9-yl)propane-1-sulfonic acid (PubChem CID 14056435) has the molecular formula C8H11N5O3S and a molecular weight of 257.27 g/mol. Its IUPAC name is 3-(6-aminopurin-9-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(6-aminopurin-9-yl)propane-1-sulfonic acid
PubChem CID14056435
Molecular FormulaC8H11N5O3S
Molecular Weight257.27 g/mol
Exact Mass257.06
IUPAC Name3-(6-aminopurin-9-yl)propane-1-sulfonic acid
SMILESNc1ncnc2c1ncn2CCCS(=O)(=O)O
InChIInChI=1S/C8H11N5O3S/c9-7-6-8(11-4-10-7)13(5-12-6)2-1-3-17(14,15)16/h4-5H,1-3H2,(H2,9,10,11)(H,14,15,16)
InChIKeyVLHMGMJBEZFPKZ-UHFFFAOYSA-N
XLogP-0.31
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-5-(6-aminopurin-9-yl)pentanoic acid
CID 15518562
9-nonylpurin-6-amine
CID 3816519
9-(10-bromodecyl)purin-6-amine
CID 10831944
4-(6-aminopurin-9-yl)-N-methylbutanamide
CID 63891255
9-pent-4-ynylpurin-6-amine
CID 91098853
9-[5-[5-(6-aminopurin-9-yl)pentyldisulfanyl]pentyl]purin-6-amine
CID 102169719
2-(6-aminopurin-9-yl)ethylazanium
CID 5248631
[3-(6-aminopurin-9-yl)propyl-dimethylsilyl]methanol
CID 10061415
N-[3-(6-aminopurin-9-yl)propyl]-2-methylprop-2-enamide
CID 137499406
4-(6-aminopurin-9-yl)-2-methylbutan-2-ol
CID 79360393
1-[3-(6-aminopurin-9-yl)propyl]pyrimidin-2-one
CID 66424327
9-[3-(4-methylpiperazin-1-yl)propyl]purin-6-amine
CID 62898747

Frequently Asked Questions

What is the IUPAC name of 3-(6-aminopurin-9-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(6-aminopurin-9-yl)propane-1-sulfonic acid (CID 14056435) is 3-(6-aminopurin-9-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(6-aminopurin-9-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(6-aminopurin-9-yl)propane-1-sulfonic acid is Nc1ncnc2c1ncn2CCCS(=O)(=O)O.
What is the InChIKey of 3-(6-aminopurin-9-yl)propane-1-sulfonic acid?
The InChIKey is VLHMGMJBEZFPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O3S/c9-7-6-8(11-4-10-7)13(5-12-6)2-1-3-17(14,15)16/h4-5H,1-3H2,(H2,9,10,11)(H,14,15,16).
What are the key properties of 3-(6-aminopurin-9-yl)propane-1-sulfonic acid?
3-(6-aminopurin-9-yl)propane-1-sulfonic acid has a molecular weight of 257.27 g/mol, XLogP of -0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-aminopurin-9-yl)propane-1-sulfonic acid is sourced from PubChem (CID 14056435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).